6-(5,5-Dimethoxypentan-2-yl)-3,5-dimethyl-1-benzofuran

Details

• Internal ID: 4cc5808f-4acc-4ccb-8224-43aa493f12a7
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: 6-(5,5-dimethoxypentan-2-yl)-3,5-dimethyl-1-benzofuran
• InChI: InChI=1S/C17H24O3/c1-11(6-7-17(18-4)19-5)14-9-16-15(8-12(14)2)13(3)10-20-16/h8-11,17H,6-7H2,1-5H3
• InChI Key: WDXBWIUZRQRAPT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₃
• Molecular Weight: 276.40 g/mol
• Exact Mass: 276.17254462 g/mol
• Topological Polar Surface Area (TPSA): 31.60 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.55
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9932	99.32%
Caco-2	+	0.9279	92.79%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4414	44.14%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9328	93.28%
OATP1B3 inhibitior	+	0.9456	94.56%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7140	71.40%
P-glycoprotein inhibitior	-	0.7518	75.18%
P-glycoprotein substrate	-	0.7568	75.68%
CYP3A4 substrate	-	0.5179	51.79%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6939	69.39%
CYP3A4 inhibition	-	0.9330	93.30%
CYP2C9 inhibition	-	0.8176	81.76%
CYP2C19 inhibition	-	0.7555	75.55%
CYP2D6 inhibition	-	0.9224	92.24%
CYP1A2 inhibition	-	0.5450	54.50%
CYP2C8 inhibition	-	0.8326	83.26%
CYP inhibitory promiscuity	-	0.5676	56.76%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Non-required	0.5266	52.66%
Eye corrosion	-	0.9746	97.46%
Eye irritation	-	0.8932	89.32%
Skin irritation	-	0.7631	76.31%
Skin corrosion	-	0.9661	96.61%
Ames mutagenesis	-	0.5983	59.83%
Human Ether-a-go-go-Related Gene inhibition	+	0.7811	78.11%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	+	0.5803	58.03%
skin sensitisation	-	0.6662	66.62%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.7125	71.25%
Nephrotoxicity	-	0.6646	66.46%
Acute Oral Toxicity (c)	III	0.6420	64.20%
Estrogen receptor binding	+	0.6533	65.33%
Androgen receptor binding	+	0.5582	55.82%
Thyroid receptor binding	+	0.5753	57.53%
Glucocorticoid receptor binding	-	0.5104	51.04%
Aromatase binding	+	0.5598	55.98%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.7580	75.80%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9354	93.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.89%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	93.80%	94.73%
CHEMBL2581	P07339	Cathepsin D	90.12%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.83%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.01%	96.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	87.92%	93.65%
CHEMBL1907	P15144	Aminopeptidase N	87.25%	93.31%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	84.62%	95.34%
CHEMBL2337	P48067	Glycine transporter 1	84.22%	95.45%
CHEMBL4581	P52732	Kinesin-like protein 1	83.57%	93.18%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.14%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.59%	95.56%

Plants that contains it

• Euryops arabicus

Cross-Links

• PubChem: 14237590
• LOTUS: LTS0023360
• wikiData: Q105302747